(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(1H-indol-3-yl)prop-2-enamide

C18H11ClN4O3 — CID 20834810

IUPAC(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(1H-indol-3-yl)prop-2-enamide
SMILESN#C/C(=C/c1c[nH]c2ccccc12)C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C18H11ClN4O3/c19-13-5-6-16(17(8-13)23(25)26)22-18(24)11(9-20)7-12-10-21-15-4-2-1-3-14(12)15/h1-8,10,21H,(H,22,24)/b11-7-
InChIKeyVTVVREYUBFPLAJ-XFFZJAGNSA-N
MW366.76 g/mol
LogP4.28
Rot. Bonds4

About (Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(1H-indol-3-yl)prop-2-enamide

(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(1H-indol-3-yl)prop-2-enamide (PubChem CID 20834810) has the molecular formula C18H11ClN4O3 and a molecular weight of 366.76 g/mol. Its IUPAC name is (Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(1H-indol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(1H-indol-3-yl)prop-2-enamide
PubChem CID20834810
Molecular FormulaC18H11ClN4O3
Molecular Weight366.76 g/mol
Exact Mass366.05
IUPAC Name(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(1H-indol-3-yl)prop-2-enamide
SMILESN#C/C(=C/c1c[nH]c2ccccc12)C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C18H11ClN4O3/c19-13-5-6-16(17(8-13)23(25)26)22-18(24)11(9-20)7-12-10-21-15-4-2-1-3-14(12)15/h1-8,10,21H,(H,22,24)/b11-7-
InChIKeyVTVVREYUBFPLAJ-XFFZJAGNSA-N
XLogP4.28
TPSA111.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.76
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-(1H-indol-3-yl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 20834788
(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide
CID 20834811
(Z)-N-(4-chlorophenyl)-2-cyano-3-(1H-indol-3-yl)prop-2-enamide
CID 760976
(E)-2-cyano-3-(1H-indol-3-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 916319
(Z)-2-cyano-3-(1H-indol-3-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 916320
N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-fluorophenyl)prop-2-enamide
CID 3134597
(E)-2-cyano-N-[4-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]-3-(1H-indol-3-yl)prop-2-enamide
CID 1181989
3-(4-bromophenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide
CID 3134595
2-cyano-3-(1H-indol-3-yl)-N-phenylprop-2-enamide
CID 959247
N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 3134605
(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 17380878
[4-[3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] acetate
CID 3134652

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(1H-indol-3-yl)prop-2-enamide?
The IUPAC name of (Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(1H-indol-3-yl)prop-2-enamide (CID 20834810) is (Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(1H-indol-3-yl)prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(1H-indol-3-yl)prop-2-enamide?
The canonical SMILES for (Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(1H-indol-3-yl)prop-2-enamide is N#C/C(=C/c1c[nH]c2ccccc12)C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of (Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(1H-indol-3-yl)prop-2-enamide?
The InChIKey is VTVVREYUBFPLAJ-XFFZJAGNSA-N. The full InChI is InChI=1S/C18H11ClN4O3/c19-13-5-6-16(17(8-13)23(25)26)22-18(24)11(9-20)7-12-10-21-15-4-2-1-3-14(12)15/h1-8,10,21H,(H,22,24)/b11-7-.
What are the key properties of (Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(1H-indol-3-yl)prop-2-enamide?
(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(1H-indol-3-yl)prop-2-enamide has a molecular weight of 366.76 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(1H-indol-3-yl)prop-2-enamide is sourced from PubChem (CID 20834810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).